NPs Basic Information
|
Name |
3-Methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin
|
| Molecular Formula | C11H12O4 | |
| IUPAC Name* |
6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
CC1CC2=C(C(=CC(=C2)O)OC)C(=O)O1
|
|
| InChI |
InChI=1S/C11H12O4/c1-6-3-7-4-8(12)5-9(14-2)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3
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|
| InChIKey |
WGUHOBJSLARYHD-UHFFFAOYSA-N
|
|
| Synonyms |
3-Methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin; MEGxm0_000188; ACon1_001199; NCGC00169582-01; NCGC00169582-02; BRD-A35656996-001-01-9; 6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one; 944711-09-5; Pyrenocin A - NCGC00169582-02_C11H12O4_1H-2-Benzopyran-1-one, 3,4-dihydro-6-hydroxy-8-methoxy-3-methyl-
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|
| CAS | NA | |
| PubChem CID | 16757192 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 208.21 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.717 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.588 | MDCK Permeability: | 0.00001750 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.195 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.813 | Plasma Protein Binding (PPB): | 75.84% |
| Volume Distribution (VD): | 0.771 | Fu: | 16.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.932 | CYP1A2-substrate: | 0.751 |
| CYP2C19-inhibitor: | 0.221 | CYP2C19-substrate: | 0.483 |
| CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.911 |
| CYP2D6-inhibitor: | 0.706 | CYP2D6-substrate: | 0.819 |
| CYP3A4-inhibitor: | 0.235 | CYP3A4-substrate: | 0.187 |
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ADMET: Excretion
| Clearance (CL): | 13.563 | Half-life (T1/2): | 0.79 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.144 |
| Drug-inuced Liver Injury (DILI): | 0.623 | AMES Toxicity: | 0.039 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.378 |
| Skin Sensitization: | 0.289 | Carcinogencity: | 0.077 |
| Eye Corrosion: | 0.035 | Eye Irritation: | 0.876 |
| Respiratory Toxicity: | 0.268 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC005248 |  |
0.681 | D07MGA |  |
0.360 | ||
| ENC000960 |  |
0.681 | D0C1SF |  |
0.293 | ||
| ENC005249 |  |
0.681 | D03SKD |  |
0.277 | ||
| ENC000757 |  |
0.673 | D0L1JW |  |
0.274 | ||
| ENC005001 |  |
0.619 | D0J4IX |  |
0.272 | ||
| ENC005578 |  |
0.600 | D0X5KF |  |
0.268 | ||
| ENC004821 |  |
0.600 | D0E9CD |  |
0.268 | ||
| ENC005942 |  |
0.600 | D09PJX |  |
0.265 | ||
| ENC001451 |  |
0.600 | D04TDQ |  |
0.248 | ||
| ENC005004 |  |
0.587 | D0S5CH |  |
0.246 | ||